1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 808956
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1ccc(cc1)OC
• Canonical SMILES: NCC(c1ccc(cc1)OC)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-19-12-4-2-10(3-5-12)13(8-15)16-7-6-11(9-16)14(17)18/h2-5,11,13H,6-9,15H2,1H3,(H,17,18)
• InChIKey: RWYGQCFWBARQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-AMINO-1-(4-METHOXY-PHENYL)-ETHYL]-PYRROLIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 886364-07-4

CALCULATED PROPERTIES

• Acid pKa: 3.2255692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8699625
• LogD (pH = 7.4): -1.7616731
• Log P: -1.7205117
• Molar Refractivity: 72.3108 cm^3
• Polarizability: 28.570898 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%